[3H]A81988   Click here for help

GtoPdb Ligand ID: 3938

Synonyms: [3H]-A81988
 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 107.89
Molecular weight 414.18
XLogP 6.09
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCN(c1ncccc1C(=O)O)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1
Isomeric SMILES CCCN(c1ncccc1C(=O)O)Cc1ccc(cc1)c1ccccc1c1nnn[nH]1
InChI InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)
InChI Key DLMNZGAILMQDHA-UHFFFAOYSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel